PubChemLite - Dtxsid2031083 (C15H21N5O7S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

InChI

InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1

InChIKey

LHJPHMKIGRLKDR-VDPNAHCISA-N

Compound name

[(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.12346	193.4
[M+Na]+	438.10540	199.1
[M-H]-	414.10890	188.2
[M+NH4]+	433.15000	197.8
[M+K]+	454.07934	193.8
[M+H-H2O]+	398.11344	187.3
[M+HCOO]-	460.11438	190.9
[M+CH3COO]-	474.13003	212.9
[M+Na-2H]-	436.09085	193.2
[M]+	415.11563	191.1
[M]-	415.11673	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.12346

193.4

[M+Na]+

438.10540

199.1

[M-H]-

414.10890

188.2

[M+NH4]+

433.15000

197.8

[M+K]+

454.07934

193.8

[M+H-H2O]+

398.11344

187.3

[M+HCOO]-

460.11438

190.9

[M+CH3COO]-

474.13003

212.9

[M+Na-2H]-

436.09085

193.2

[M]+

415.11563

191.1

[M]-

415.11673

191.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid2031083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe